N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-acetamidoacetamide

• ChemBase编号: 601306
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CNC(=O)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CNC(=O)C
• InChI: InChI=1S/C19H24N4O2/c1-12-7-8-15(9-13(12)2)23-18-6-4-5-17(16(18)10-21-23)22-19(25)11-20-14(3)24/h7-10,17H,4-6,11H2,1-3H3,(H,20,24)(H,22,25)
• InChIKey: FTVVKKUYTWIJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-acetamidoacetamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-acetamidoacetamide
• 别名: N~2~-acetyl-N~1~-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.889691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6780447
• LogD (pH = 7.4): 1.6781232
• Log P: 1.6781255
• 摩尔折射率: 97.4361 cm^3
• 极化性: 37.267918 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -4.25
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4